1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid

• ChemBase编号: 103724
• 分子式: C9H17NO3
• 平均质量: 187.23618
• 单一同位素质量: 187.12084341
• SMILES: CC1(C)CC(C(=O)O)C(C)(C)N1O
• Canonical SMILES: OC(=O)C1CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)
• InChIKey: CLKPVQZFNYXFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
• 别名: 3-(Carboxy)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-CARBOXY-PROXYL; 2,2,5,5-TETRAMETHYL-1-PYRROLIDINYL-OXY-3-CARBOXYLIC ACID

登记号

• CAS号: 2154-68-9
• EC号: 218-448-2
• PubChem SID: 162090712
• PubChem CID: 92169

理论计算性质

• Acid pKa: 4.6576195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30873913
• LogD (pH = 7.4): -2.0845294
• Log P: 0.6040266
• 摩尔折射率: 48.1989 cm^3
• 极化性: 19.27312 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C
• RTECS编号: UY6705500

详细说明

MP Biomedicals - 05205808

MP Biomedicals Rare Chemical collection